CID 71668394

1-palmitoyl-2-capryloyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C32H65NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C32H64NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-21-22-24-31(34)38-28-30(41-32(35)25-23-20-11-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1
InChIKey
BIKOKUIYZRORTR-SSEXGKCCSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

622.44476 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.45204 256.0
[M+Na]+ 645.43398 259.1
[M-H]- 621.43748 252.7
[M+NH4]+ 640.47858 264.1
[M+K]+ 661.40792 258.0
[M+H-H2O]+ 605.44202 242.1
[M+HCOO]- 667.44296 264.3
[M+CH3COO]- 681.45861 262.0
[M+Na-2H]- 643.41943 238.4
[M]+ 622.44421 254.1
[M]- 622.44531 254.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.